Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor-Liquid Equilibrium of CO2and H2O

Koen Heijmans, Ionut C. Tranca, David M.J. Smeulders, Thijs J.H. Vlugt, Silvia V. Gaastra-Nedea

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Abstract

Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical reactions and have the ability to describe the vapor-liquid equilibrium (VLE). Two new reactive force fields (ReaxFF) for CO2 and H2O are developed, which are capable of not only modeling bond breaking and formation in reactive environments but also predicting their VLEs at saturation conditions. These new force fields include extra terms (ReaxFF-lg) to improve the long-range interactions between the molecules. For validation, we have developed a new Gibbs ensemble Monte Carlo (GEMC-ReaxFF) approach to predict the VLE. Computed VLE data show good agreement with National Institute of Standards and Technology reference data as well as existing nonreactive force fields. This validation proves the applicability of the GEMC-ReaxFF method to test new reactive force fields, and simultaneously it proves the applicability to extend newly developed ReaxFF force fields to other more complex reactive systems.

Original languageEnglish
Pages (from-to)322-329
JournalJournal of chemical theory and computation
Volume17
Issue number1
DOIs
Publication statusPublished - 2021

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